USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 337 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot -7:sc= -8.55! USER MOD Single : A 9 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0582) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.465) USER MOD Single : A 20 HIS : no HE2:sc= -13.2! C(o=-13!,f=-17!) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0.046) USER MOD Single : A 25 LYS NZ :NH3+ 153:sc= -0.0683 (180deg=-0.387) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -0.0413 X(o=-0.041,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N ILE A 3 -5.466 6.625 -0.867 1.00 0.00 N ATOM 27 CA ILE A 3 -5.877 5.604 -1.855 1.00 0.00 C ATOM 28 C ILE A 3 -5.690 4.213 -1.244 1.00 0.00 C ATOM 29 O ILE A 3 -4.677 3.920 -0.648 1.00 0.00 O ATOM 30 CB ILE A 3 -5.011 5.722 -3.111 1.00 0.00 C ATOM 31 CG1 ILE A 3 -5.319 7.033 -3.834 1.00 0.00 C ATOM 32 CG2 ILE A 3 -5.302 4.552 -4.055 1.00 0.00 C ATOM 33 CD1 ILE A 3 -4.525 7.084 -5.142 1.00 0.00 C ATOM 0 HA ILE A 3 -6.923 5.757 -2.122 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.962 5.704 -2.817 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -6.387 7.107 -4.040 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.057 7.881 -3.202 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.682 4.642 -4.947 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.077 3.613 -3.550 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -6.354 4.568 -4.341 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.741 8.017 -5.662 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.459 7.029 -4.923 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.810 6.242 -5.773 1.00 0.00 H new ATOM 45 N THR A 4 -6.653 3.351 -1.397 1.00 0.00 N ATOM 46 CA THR A 4 -6.518 1.978 -0.838 1.00 0.00 C ATOM 47 C THR A 4 -6.727 0.975 -1.969 1.00 0.00 C ATOM 48 O THR A 4 -7.798 0.882 -2.533 1.00 0.00 O ATOM 49 CB THR A 4 -7.573 1.756 0.246 1.00 0.00 C ATOM 50 OG1 THR A 4 -7.427 2.745 1.255 1.00 0.00 O ATOM 51 CG2 THR A 4 -7.390 0.365 0.860 1.00 0.00 C ATOM 0 H THR A 4 -7.529 3.537 -1.885 1.00 0.00 H new ATOM 0 HA THR A 4 -5.529 1.849 -0.399 1.00 0.00 H new ATOM 0 HB THR A 4 -8.568 1.829 -0.193 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.104 2.606 1.950 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.142 0.207 1.633 1.00 0.00 H new ATOM 0 HG22 THR A 4 -7.502 -0.393 0.084 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.396 0.290 1.300 1.00 0.00 H new ATOM 59 N TYR A 5 -5.714 0.234 -2.319 1.00 0.00 N ATOM 60 CA TYR A 5 -5.875 -0.740 -3.430 1.00 0.00 C ATOM 61 C TYR A 5 -5.672 -2.158 -2.925 1.00 0.00 C ATOM 62 O TYR A 5 -4.804 -2.432 -2.122 1.00 0.00 O ATOM 63 CB TYR A 5 -4.880 -0.404 -4.545 1.00 0.00 C ATOM 64 CG TYR A 5 -3.583 -1.184 -4.431 1.00 0.00 C ATOM 65 CD1 TYR A 5 -3.520 -2.540 -4.791 1.00 0.00 C ATOM 66 CD2 TYR A 5 -2.418 -0.517 -4.039 1.00 0.00 C ATOM 67 CE1 TYR A 5 -2.301 -3.211 -4.758 1.00 0.00 C ATOM 68 CE2 TYR A 5 -1.200 -1.200 -3.994 1.00 0.00 C ATOM 69 CZ TYR A 5 -1.143 -2.545 -4.358 1.00 0.00 C ATOM 70 OH TYR A 5 0.058 -3.216 -4.342 1.00 0.00 O ATOM 0 H TYR A 5 -4.790 0.260 -1.888 1.00 0.00 H new ATOM 0 HA TYR A 5 -6.887 -0.673 -3.830 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -5.340 -0.612 -5.511 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -4.660 0.663 -4.520 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.416 -3.061 -5.093 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.460 0.528 -3.770 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.252 -4.251 -5.043 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.304 -0.687 -3.678 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.096 -4.166 -4.527 1.00 0.00 H new ATOM 80 N ARG A 6 -6.479 -3.067 -3.395 1.00 0.00 N ATOM 81 CA ARG A 6 -6.340 -4.472 -2.952 1.00 0.00 C ATOM 82 C ARG A 6 -5.403 -5.199 -3.899 1.00 0.00 C ATOM 83 O ARG A 6 -5.610 -5.250 -5.095 1.00 0.00 O ATOM 84 CB ARG A 6 -7.707 -5.156 -2.940 1.00 0.00 C ATOM 85 CG ARG A 6 -8.134 -5.409 -1.493 1.00 0.00 C ATOM 86 CD ARG A 6 -9.562 -5.955 -1.470 1.00 0.00 C ATOM 87 NE ARG A 6 -10.477 -4.984 -2.132 1.00 0.00 N ATOM 88 CZ ARG A 6 -10.964 -3.978 -1.457 1.00 0.00 C ATOM 89 NH1 ARG A 6 -11.628 -4.193 -0.354 1.00 0.00 N ATOM 90 NH2 ARG A 6 -10.787 -2.759 -1.885 1.00 0.00 N ATOM 0 H ARG A 6 -7.227 -2.893 -4.066 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.931 -4.497 -1.942 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.444 -4.531 -3.444 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.660 -6.098 -3.487 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.454 -6.119 -1.021 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.078 -4.484 -0.919 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.603 -6.916 -1.982 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.880 -6.127 -0.442 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.724 -5.105 -3.114 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.766 -5.147 -0.020 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.009 -3.407 0.174 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.268 -2.591 -2.747 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.167 -1.973 -1.358 1.00 0.00 H new ATOM 104 N VAL A 7 -4.360 -5.750 -3.362 1.00 0.00 N ATOM 105 CA VAL A 7 -3.376 -6.468 -4.200 1.00 0.00 C ATOM 106 C VAL A 7 -3.925 -7.849 -4.541 1.00 0.00 C ATOM 107 O VAL A 7 -4.042 -8.701 -3.697 1.00 0.00 O ATOM 108 CB VAL A 7 -2.089 -6.595 -3.391 1.00 0.00 C ATOM 109 CG1 VAL A 7 -0.923 -6.951 -4.305 1.00 0.00 C ATOM 110 CG2 VAL A 7 -1.804 -5.255 -2.718 1.00 0.00 C ATOM 0 H VAL A 7 -4.145 -5.733 -2.365 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.182 -5.932 -5.129 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.206 -7.382 -2.646 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.011 -7.038 -3.714 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.126 -7.900 -4.801 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.796 -6.170 -5.054 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.886 -5.329 -2.135 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.690 -4.483 -3.479 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.633 -4.995 -2.059 1.00 0.00 H new ATOM 120 N ARG A 8 -4.266 -8.071 -5.775 1.00 0.00 N ATOM 121 CA ARG A 8 -4.819 -9.397 -6.175 1.00 0.00 C ATOM 122 C ARG A 8 -3.715 -10.231 -6.819 1.00 0.00 C ATOM 123 O ARG A 8 -2.705 -9.709 -7.238 1.00 0.00 O ATOM 124 CB ARG A 8 -5.959 -9.192 -7.173 1.00 0.00 C ATOM 125 CG ARG A 8 -7.213 -8.739 -6.423 1.00 0.00 C ATOM 126 CD ARG A 8 -8.382 -8.630 -7.403 1.00 0.00 C ATOM 127 NE ARG A 8 -9.083 -9.942 -7.487 1.00 0.00 N ATOM 128 CZ ARG A 8 -10.019 -10.235 -6.628 1.00 0.00 C ATOM 129 NH1 ARG A 8 -9.781 -11.088 -5.669 1.00 0.00 N ATOM 130 NH2 ARG A 8 -11.195 -9.678 -6.728 1.00 0.00 N ATOM 0 H ARG A 8 -4.187 -7.390 -6.530 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.199 -9.917 -5.296 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.677 -8.447 -7.917 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.158 -10.119 -7.711 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.453 -9.449 -5.632 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.035 -7.776 -5.944 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.075 -7.856 -7.074 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.019 -8.336 -8.388 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.831 -10.610 -8.215 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.863 -11.525 -5.592 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.513 -11.317 -4.997 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.382 -9.013 -7.478 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.927 -9.908 -6.056 1.00 0.00 H new ATOM 144 N LYS A 9 -3.888 -11.525 -6.895 1.00 0.00 N ATOM 145 CA LYS A 9 -2.830 -12.371 -7.517 1.00 0.00 C ATOM 146 C LYS A 9 -2.527 -11.831 -8.913 1.00 0.00 C ATOM 147 O LYS A 9 -3.417 -11.457 -9.653 1.00 0.00 O ATOM 148 CB LYS A 9 -3.307 -13.816 -7.633 1.00 0.00 C ATOM 149 CG LYS A 9 -3.487 -14.416 -6.238 1.00 0.00 C ATOM 150 CD LYS A 9 -3.898 -15.883 -6.361 1.00 0.00 C ATOM 151 CE LYS A 9 -2.966 -16.750 -5.511 1.00 0.00 C ATOM 152 NZ LYS A 9 -3.508 -16.849 -4.127 1.00 0.00 N ATOM 0 H LYS A 9 -4.708 -12.028 -6.556 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.935 -12.343 -6.895 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.249 -13.855 -8.180 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.585 -14.403 -8.201 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.558 -14.334 -5.673 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.246 -13.860 -5.687 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.930 -16.011 -6.033 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.853 -16.197 -7.404 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.875 -17.744 -5.950 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.966 -16.317 -5.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.799 -17.291 -3.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.732 -15.897 -3.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.372 -17.429 -4.133 1.00 0.00 H new ATOM 166 N GLY A 10 -1.278 -11.768 -9.269 1.00 0.00 N ATOM 167 CA GLY A 10 -0.912 -11.228 -10.608 1.00 0.00 C ATOM 168 C GLY A 10 -0.717 -9.707 -10.516 1.00 0.00 C ATOM 169 O GLY A 10 -0.145 -9.095 -11.397 1.00 0.00 O ATOM 0 H GLY A 10 -0.492 -12.067 -8.692 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.003 -11.701 -10.964 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.693 -11.461 -11.331 1.00 0.00 H new ATOM 173 N ASP A 11 -1.186 -9.088 -9.461 1.00 0.00 N ATOM 174 CA ASP A 11 -1.024 -7.613 -9.320 1.00 0.00 C ATOM 175 C ASP A 11 0.361 -7.312 -8.758 1.00 0.00 C ATOM 176 O ASP A 11 0.818 -7.951 -7.832 1.00 0.00 O ATOM 177 CB ASP A 11 -2.086 -7.062 -8.365 1.00 0.00 C ATOM 178 CG ASP A 11 -3.461 -7.095 -9.039 1.00 0.00 C ATOM 179 OD1 ASP A 11 -3.826 -8.137 -9.555 1.00 0.00 O ATOM 180 OD2 ASP A 11 -4.128 -6.073 -9.022 1.00 0.00 O ATOM 0 H ASP A 11 -1.675 -9.544 -8.691 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.139 -7.143 -10.297 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.106 -7.653 -7.449 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.836 -6.040 -8.079 1.00 0.00 H new ATOM 185 N SER A 12 1.032 -6.337 -9.303 1.00 0.00 N ATOM 186 CA SER A 12 2.384 -5.992 -8.793 1.00 0.00 C ATOM 187 C SER A 12 2.324 -4.626 -8.115 1.00 0.00 C ATOM 188 O SER A 12 1.626 -3.746 -8.555 1.00 0.00 O ATOM 189 CB SER A 12 3.377 -5.946 -9.954 1.00 0.00 C ATOM 190 OG SER A 12 4.588 -6.579 -9.562 1.00 0.00 O ATOM 0 H SER A 12 0.701 -5.765 -10.080 1.00 0.00 H new ATOM 0 HA SER A 12 2.710 -6.746 -8.076 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.957 -6.447 -10.827 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.570 -4.913 -10.242 1.00 0.00 H new ATOM 0 HG SER A 12 5.226 -6.553 -10.305 1.00 0.00 H new ATOM 196 N LEU A 13 3.054 -4.449 -7.054 1.00 0.00 N ATOM 197 CA LEU A 13 3.054 -3.138 -6.334 1.00 0.00 C ATOM 198 C LEU A 13 3.300 -2.010 -7.335 1.00 0.00 C ATOM 199 O LEU A 13 2.492 -1.110 -7.477 1.00 0.00 O ATOM 200 CB LEU A 13 4.166 -3.174 -5.280 1.00 0.00 C ATOM 201 CG LEU A 13 3.668 -3.891 -4.012 1.00 0.00 C ATOM 202 CD1 LEU A 13 2.593 -3.056 -3.339 1.00 0.00 C ATOM 203 CD2 LEU A 13 3.062 -5.256 -4.358 1.00 0.00 C ATOM 0 H LEU A 13 3.659 -5.161 -6.646 1.00 0.00 H new ATOM 0 HA LEU A 13 2.094 -2.963 -5.848 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.040 -3.689 -5.679 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.479 -2.159 -5.035 1.00 0.00 H new ATOM 0 HG LEU A 13 4.522 -4.028 -3.348 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.243 -3.567 -2.442 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.005 -2.084 -3.066 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.758 -2.916 -4.026 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.717 -5.743 -3.446 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.220 -5.119 -5.036 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.817 -5.878 -4.838 1.00 0.00 H new ATOM 215 N SER A 14 4.391 -2.059 -8.043 1.00 0.00 N ATOM 216 CA SER A 14 4.672 -0.989 -9.037 1.00 0.00 C ATOM 217 C SER A 14 3.565 -0.967 -10.105 1.00 0.00 C ATOM 218 O SER A 14 3.095 0.084 -10.508 1.00 0.00 O ATOM 219 CB SER A 14 6.020 -1.255 -9.706 1.00 0.00 C ATOM 220 OG SER A 14 6.699 -0.021 -9.899 1.00 0.00 O ATOM 0 H SER A 14 5.098 -2.791 -7.977 1.00 0.00 H new ATOM 0 HA SER A 14 4.701 -0.025 -8.529 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.621 -1.921 -9.087 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.872 -1.756 -10.663 1.00 0.00 H new ATOM 0 HG SER A 14 7.565 -0.188 -10.326 1.00 0.00 H new ATOM 226 N SER A 15 3.150 -2.121 -10.569 1.00 0.00 N ATOM 227 CA SER A 15 2.079 -2.179 -11.611 1.00 0.00 C ATOM 228 C SER A 15 0.827 -1.476 -11.106 1.00 0.00 C ATOM 229 O SER A 15 0.222 -0.680 -11.796 1.00 0.00 O ATOM 230 CB SER A 15 1.750 -3.638 -11.929 1.00 0.00 C ATOM 231 OG SER A 15 0.375 -3.743 -12.274 1.00 0.00 O ATOM 0 H SER A 15 3.509 -3.028 -10.269 1.00 0.00 H new ATOM 0 HA SER A 15 2.433 -1.680 -12.513 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.372 -3.992 -12.751 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.970 -4.269 -11.068 1.00 0.00 H new ATOM 0 HG SER A 15 0.160 -4.677 -12.480 1.00 0.00 H new ATOM 237 N ILE A 16 0.449 -1.759 -9.902 1.00 0.00 N ATOM 238 CA ILE A 16 -0.751 -1.108 -9.319 1.00 0.00 C ATOM 239 C ILE A 16 -0.518 0.396 -9.330 1.00 0.00 C ATOM 240 O ILE A 16 -1.375 1.154 -9.727 1.00 0.00 O ATOM 241 CB ILE A 16 -0.970 -1.601 -7.887 1.00 0.00 C ATOM 242 CG1 ILE A 16 -1.665 -2.967 -7.916 1.00 0.00 C ATOM 243 CG2 ILE A 16 -1.857 -0.606 -7.146 1.00 0.00 C ATOM 244 CD1 ILE A 16 -0.762 -4.021 -7.275 1.00 0.00 C ATOM 0 H ILE A 16 0.923 -2.420 -9.287 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.639 -1.355 -9.901 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.008 -1.691 -7.382 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.614 -2.914 -7.382 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.893 -3.247 -8.944 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.017 -0.952 -6.125 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.372 0.370 -7.127 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.817 -0.524 -7.656 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.261 -4.990 -7.298 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.175 -4.082 -7.828 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.556 -3.744 -6.241 1.00 0.00 H new ATOM 256 N ALA A 17 0.649 0.835 -8.928 1.00 0.00 N ATOM 257 CA ALA A 17 0.937 2.298 -8.952 1.00 0.00 C ATOM 258 C ALA A 17 0.619 2.844 -10.342 1.00 0.00 C ATOM 259 O ALA A 17 -0.024 3.860 -10.485 1.00 0.00 O ATOM 260 CB ALA A 17 2.411 2.548 -8.692 1.00 0.00 C ATOM 0 H ALA A 17 1.409 0.246 -8.587 1.00 0.00 H new ATOM 0 HA ALA A 17 0.333 2.784 -8.186 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.607 3.620 -8.712 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.681 2.148 -7.715 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.005 2.056 -9.462 1.00 0.00 H new ATOM 266 N LYS A 18 1.082 2.173 -11.368 1.00 0.00 N ATOM 267 CA LYS A 18 0.819 2.649 -12.759 1.00 0.00 C ATOM 268 C LYS A 18 -0.678 2.911 -12.944 1.00 0.00 C ATOM 269 O LYS A 18 -1.072 3.841 -13.619 1.00 0.00 O ATOM 270 CB LYS A 18 1.280 1.587 -13.758 1.00 0.00 C ATOM 271 CG LYS A 18 2.636 1.991 -14.341 1.00 0.00 C ATOM 272 CD LYS A 18 3.749 1.233 -13.614 1.00 0.00 C ATOM 273 CE LYS A 18 4.515 0.368 -14.618 1.00 0.00 C ATOM 274 NZ LYS A 18 3.756 -0.887 -14.873 1.00 0.00 N ATOM 0 H LYS A 18 1.631 1.316 -11.301 1.00 0.00 H new ATOM 0 HA LYS A 18 1.369 3.574 -12.932 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.358 0.618 -13.265 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.546 1.480 -14.557 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.666 1.769 -15.408 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.784 3.066 -14.235 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.428 1.936 -13.131 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.325 0.608 -12.828 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.658 0.915 -15.550 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.506 0.134 -14.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.084 -1.317 -15.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.912 -1.552 -14.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.742 -0.670 -14.947 1.00 0.00 H new ATOM 288 N ARG A 19 -1.515 2.109 -12.336 1.00 0.00 N ATOM 289 CA ARG A 19 -2.986 2.319 -12.463 1.00 0.00 C ATOM 290 C ARG A 19 -3.340 3.738 -12.003 1.00 0.00 C ATOM 291 O ARG A 19 -4.262 4.349 -12.503 1.00 0.00 O ATOM 292 CB ARG A 19 -3.714 1.304 -11.578 1.00 0.00 C ATOM 293 CG ARG A 19 -5.189 1.238 -11.977 1.00 0.00 C ATOM 294 CD ARG A 19 -5.400 0.089 -12.962 1.00 0.00 C ATOM 295 NE ARG A 19 -4.914 -1.184 -12.358 1.00 0.00 N ATOM 296 CZ ARG A 19 -4.519 -2.163 -13.124 1.00 0.00 C ATOM 297 NH1 ARG A 19 -5.251 -2.534 -14.139 1.00 0.00 N ATOM 298 NH2 ARG A 19 -3.390 -2.770 -12.877 1.00 0.00 N ATOM 0 H ARG A 19 -1.241 1.316 -11.756 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.288 2.188 -13.502 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.255 0.321 -11.682 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.623 1.589 -10.530 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.810 1.092 -11.093 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.497 2.180 -12.430 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.457 0.003 -13.215 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.865 0.290 -13.890 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.890 -1.290 -11.344 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.132 -2.058 -14.333 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.942 -3.300 -14.738 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.817 -2.479 -12.085 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.081 -3.536 -13.476 1.00 0.00 H new ATOM 312 N HIS A 20 -2.608 4.267 -11.061 1.00 0.00 N ATOM 313 CA HIS A 20 -2.892 5.646 -10.576 1.00 0.00 C ATOM 314 C HIS A 20 -1.710 6.567 -10.898 1.00 0.00 C ATOM 315 O HIS A 20 -1.628 7.666 -10.384 1.00 0.00 O ATOM 316 CB HIS A 20 -3.093 5.635 -9.054 1.00 0.00 C ATOM 317 CG HIS A 20 -3.221 4.222 -8.547 1.00 0.00 C ATOM 318 ND1 HIS A 20 -4.449 3.620 -8.333 1.00 0.00 N ATOM 319 CD2 HIS A 20 -2.283 3.289 -8.182 1.00 0.00 C ATOM 320 CE1 HIS A 20 -4.212 2.383 -7.858 1.00 0.00 C ATOM 321 NE2 HIS A 20 -2.913 2.135 -7.750 1.00 0.00 N ATOM 0 H HIS A 20 -1.823 3.801 -10.605 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.794 6.007 -11.070 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -2.251 6.127 -8.567 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -3.987 6.202 -8.796 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -5.364 4.037 -8.504 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.214 3.434 -8.225 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.986 1.677 -7.596 1.00 0.00 H new ATOM 329 N GLY A 21 -0.784 6.135 -11.724 1.00 0.00 N ATOM 330 CA GLY A 21 0.393 7.001 -12.032 1.00 0.00 C ATOM 331 C GLY A 21 1.003 7.449 -10.705 1.00 0.00 C ATOM 332 O GLY A 21 1.168 8.625 -10.448 1.00 0.00 O ATOM 0 H GLY A 21 -0.794 5.229 -12.192 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.126 6.453 -12.624 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.088 7.865 -12.623 1.00 0.00 H new ATOM 336 N VAL A 22 1.293 6.513 -9.844 1.00 0.00 N ATOM 337 CA VAL A 22 1.841 6.868 -8.505 1.00 0.00 C ATOM 338 C VAL A 22 3.227 6.255 -8.291 1.00 0.00 C ATOM 339 O VAL A 22 3.709 5.480 -9.091 1.00 0.00 O ATOM 340 CB VAL A 22 0.891 6.355 -7.433 1.00 0.00 C ATOM 341 CG1 VAL A 22 -0.129 7.436 -7.101 1.00 0.00 C ATOM 342 CG2 VAL A 22 0.157 5.115 -7.922 1.00 0.00 C ATOM 0 H VAL A 22 1.173 5.514 -10.011 1.00 0.00 H new ATOM 0 HA VAL A 22 1.937 7.952 -8.445 1.00 0.00 H new ATOM 0 HB VAL A 22 1.471 6.100 -6.546 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.810 7.070 -6.333 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.387 8.323 -6.735 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.695 7.690 -7.997 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.518 4.761 -7.143 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.417 5.361 -8.816 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.880 4.334 -8.158 1.00 0.00 H new ATOM 352 N ASN A 23 3.870 6.611 -7.204 1.00 0.00 N ATOM 353 CA ASN A 23 5.229 6.065 -6.919 1.00 0.00 C ATOM 354 C ASN A 23 5.153 5.040 -5.784 1.00 0.00 C ATOM 355 O ASN A 23 5.179 5.371 -4.605 1.00 0.00 O ATOM 356 CB ASN A 23 6.162 7.206 -6.512 1.00 0.00 C ATOM 357 CG ASN A 23 5.890 8.426 -7.392 1.00 0.00 C ATOM 358 OD1 ASN A 23 5.162 9.319 -7.005 1.00 0.00 O ATOM 359 ND2 ASN A 23 6.448 8.503 -8.568 1.00 0.00 N ATOM 0 H ASN A 23 3.509 7.258 -6.503 1.00 0.00 H new ATOM 0 HA ASN A 23 5.614 5.579 -7.816 1.00 0.00 H new ATOM 0 HB2 ASN A 23 6.008 7.459 -5.463 1.00 0.00 H new ATOM 0 HB3 ASN A 23 7.201 6.894 -6.615 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.274 9.313 -9.163 1.00 0.00 H new ATOM 0 HD22 ASN A 23 7.059 7.754 -8.893 1.00 0.00 H new ATOM 366 N ILE A 24 5.072 3.789 -6.122 1.00 0.00 N ATOM 367 CA ILE A 24 5.007 2.748 -5.066 1.00 0.00 C ATOM 368 C ILE A 24 6.165 2.947 -4.089 1.00 0.00 C ATOM 369 O ILE A 24 6.076 2.584 -2.937 1.00 0.00 O ATOM 370 CB ILE A 24 5.061 1.371 -5.713 1.00 0.00 C ATOM 371 CG1 ILE A 24 3.918 1.266 -6.697 1.00 0.00 C ATOM 372 CG2 ILE A 24 4.873 0.291 -4.667 1.00 0.00 C ATOM 373 CD1 ILE A 24 2.579 1.391 -5.950 1.00 0.00 C ATOM 0 H ILE A 24 5.048 3.442 -7.081 1.00 0.00 H new ATOM 0 HA ILE A 24 4.072 2.829 -4.511 1.00 0.00 H new ATOM 0 HB ILE A 24 6.026 1.242 -6.203 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.000 2.050 -7.450 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.965 0.313 -7.223 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.914 -0.688 -5.144 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.665 0.365 -3.921 1.00 0.00 H new ATOM 0 HG23 ILE A 24 3.905 0.418 -4.182 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.757 1.315 -6.662 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.497 0.591 -5.214 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.533 2.356 -5.444 1.00 0.00 H new ATOM 385 N LYS A 25 7.236 3.566 -4.519 1.00 0.00 N ATOM 386 CA LYS A 25 8.351 3.832 -3.572 1.00 0.00 C ATOM 387 C LYS A 25 7.798 4.719 -2.458 1.00 0.00 C ATOM 388 O LYS A 25 8.054 4.499 -1.292 1.00 0.00 O ATOM 389 CB LYS A 25 9.506 4.551 -4.272 1.00 0.00 C ATOM 390 CG LYS A 25 8.971 5.465 -5.378 1.00 0.00 C ATOM 391 CD LYS A 25 9.987 6.571 -5.669 1.00 0.00 C ATOM 392 CE LYS A 25 10.721 6.258 -6.975 1.00 0.00 C ATOM 393 NZ LYS A 25 9.782 6.411 -8.122 1.00 0.00 N ATOM 0 H LYS A 25 7.382 3.894 -5.474 1.00 0.00 H new ATOM 0 HA LYS A 25 8.736 2.892 -3.178 1.00 0.00 H new ATOM 0 HB2 LYS A 25 10.071 5.138 -3.547 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.195 3.820 -4.696 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.781 4.886 -6.282 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.020 5.902 -5.074 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.481 7.533 -5.745 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.700 6.650 -4.848 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.572 6.928 -7.096 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.116 5.243 -6.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.318 6.654 -8.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.271 5.518 -8.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.100 7.169 -7.914 1.00 0.00 H new ATOM 407 N ASP A 26 6.996 5.698 -2.809 1.00 0.00 N ATOM 408 CA ASP A 26 6.382 6.557 -1.766 1.00 0.00 C ATOM 409 C ASP A 26 5.523 5.652 -0.911 1.00 0.00 C ATOM 410 O ASP A 26 5.495 5.753 0.300 1.00 0.00 O ATOM 411 CB ASP A 26 5.504 7.641 -2.390 1.00 0.00 C ATOM 412 CG ASP A 26 6.339 8.522 -3.322 1.00 0.00 C ATOM 413 OD1 ASP A 26 7.554 8.412 -3.287 1.00 0.00 O ATOM 414 OD2 ASP A 26 5.748 9.299 -4.053 1.00 0.00 O ATOM 0 H ASP A 26 6.746 5.932 -3.770 1.00 0.00 H new ATOM 0 HA ASP A 26 7.158 7.055 -1.185 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.686 7.182 -2.946 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.054 8.251 -1.607 1.00 0.00 H new ATOM 419 N VAL A 27 4.849 4.730 -1.539 1.00 0.00 N ATOM 420 CA VAL A 27 4.024 3.770 -0.750 1.00 0.00 C ATOM 421 C VAL A 27 4.941 3.066 0.251 1.00 0.00 C ATOM 422 O VAL A 27 4.622 2.932 1.416 1.00 0.00 O ATOM 423 CB VAL A 27 3.395 2.736 -1.670 1.00 0.00 C ATOM 424 CG1 VAL A 27 2.462 1.846 -0.853 1.00 0.00 C ATOM 425 CG2 VAL A 27 2.609 3.460 -2.756 1.00 0.00 C ATOM 0 H VAL A 27 4.832 4.599 -2.550 1.00 0.00 H new ATOM 0 HA VAL A 27 3.228 4.305 -0.233 1.00 0.00 H new ATOM 0 HB VAL A 27 4.165 2.118 -2.132 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.006 1.101 -1.505 1.00 0.00 H new ATOM 0 HG12 VAL A 27 3.031 1.344 -0.071 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.682 2.457 -0.399 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.152 2.729 -3.423 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.830 4.069 -2.297 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.282 4.101 -3.326 1.00 0.00 H new ATOM 435 N MET A 28 6.102 2.651 -0.190 1.00 0.00 N ATOM 436 CA MET A 28 7.056 1.997 0.743 1.00 0.00 C ATOM 437 C MET A 28 7.647 3.074 1.657 1.00 0.00 C ATOM 438 O MET A 28 8.258 2.786 2.666 1.00 0.00 O ATOM 439 CB MET A 28 8.175 1.322 -0.053 1.00 0.00 C ATOM 440 CG MET A 28 7.562 0.409 -1.118 1.00 0.00 C ATOM 441 SD MET A 28 8.711 -0.935 -1.498 1.00 0.00 S ATOM 442 CE MET A 28 7.549 -1.965 -2.429 1.00 0.00 C ATOM 0 H MET A 28 6.425 2.738 -1.153 1.00 0.00 H new ATOM 0 HA MET A 28 6.544 1.240 1.337 1.00 0.00 H new ATOM 0 HB2 MET A 28 8.807 2.075 -0.524 1.00 0.00 H new ATOM 0 HB3 MET A 28 8.813 0.743 0.615 1.00 0.00 H new ATOM 0 HG2 MET A 28 6.616 0.002 -0.762 1.00 0.00 H new ATOM 0 HG3 MET A 28 7.344 0.981 -2.020 1.00 0.00 H new ATOM 0 HE1 MET A 28 8.055 -2.869 -2.768 1.00 0.00 H new ATOM 0 HE2 MET A 28 6.710 -2.237 -1.788 1.00 0.00 H new ATOM 0 HE3 MET A 28 7.181 -1.410 -3.292 1.00 0.00 H new ATOM 452 N ARG A 29 7.460 4.319 1.307 1.00 0.00 N ATOM 453 CA ARG A 29 7.991 5.423 2.150 1.00 0.00 C ATOM 454 C ARG A 29 7.125 5.556 3.405 1.00 0.00 C ATOM 455 O ARG A 29 7.630 5.716 4.498 1.00 0.00 O ATOM 456 CB ARG A 29 7.952 6.732 1.358 1.00 0.00 C ATOM 457 CG ARG A 29 8.817 7.783 2.055 1.00 0.00 C ATOM 458 CD ARG A 29 8.653 9.127 1.343 1.00 0.00 C ATOM 459 NE ARG A 29 8.810 8.933 -0.127 1.00 0.00 N ATOM 460 CZ ARG A 29 9.978 8.628 -0.625 1.00 0.00 C ATOM 461 NH1 ARG A 29 11.029 9.332 -0.306 1.00 0.00 N ATOM 462 NH2 ARG A 29 10.094 7.617 -1.444 1.00 0.00 N ATOM 0 H ARG A 29 6.960 4.617 0.470 1.00 0.00 H new ATOM 0 HA ARG A 29 9.020 5.206 2.437 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.313 6.565 0.343 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.925 7.088 1.276 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.525 7.875 3.101 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.863 7.477 2.041 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.672 9.550 1.562 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.395 9.837 1.708 1.00 0.00 H new ATOM 0 HE ARG A 29 8.005 9.039 -0.744 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.939 10.122 0.333 1.00 0.00 H new ATOM 0 HH12 ARG A 29 11.941 9.093 -0.696 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.273 7.066 -1.694 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.006 7.378 -1.833 1.00 0.00 H new ATOM 476 N TRP A 30 5.824 5.484 3.266 1.00 0.00 N ATOM 477 CA TRP A 30 4.954 5.601 4.475 1.00 0.00 C ATOM 478 C TRP A 30 4.859 4.242 5.164 1.00 0.00 C ATOM 479 O TRP A 30 4.846 4.152 6.375 1.00 0.00 O ATOM 480 CB TRP A 30 3.548 6.060 4.084 1.00 0.00 C ATOM 481 CG TRP A 30 3.644 7.237 3.176 1.00 0.00 C ATOM 482 CD1 TRP A 30 4.075 8.468 3.533 1.00 0.00 C ATOM 483 CD2 TRP A 30 3.309 7.312 1.769 1.00 0.00 C ATOM 484 NE1 TRP A 30 4.033 9.293 2.424 1.00 0.00 N ATOM 485 CE2 TRP A 30 3.566 8.624 1.309 1.00 0.00 C ATOM 486 CE3 TRP A 30 2.812 6.372 0.855 1.00 0.00 C ATOM 487 CZ2 TRP A 30 3.338 8.989 -0.015 1.00 0.00 C ATOM 488 CZ3 TRP A 30 2.583 6.732 -0.477 1.00 0.00 C ATOM 489 CH2 TRP A 30 2.846 8.039 -0.913 1.00 0.00 C ATOM 0 H TRP A 30 5.333 5.351 2.382 1.00 0.00 H new ATOM 0 HA TRP A 30 5.393 6.336 5.150 1.00 0.00 H new ATOM 0 HB2 TRP A 30 3.013 5.249 3.590 1.00 0.00 H new ATOM 0 HB3 TRP A 30 2.978 6.321 4.976 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.399 8.759 4.521 1.00 0.00 H new ATOM 0 HE1 TRP A 30 4.312 10.274 2.429 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.605 5.364 1.182 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 3.540 9.997 -0.345 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.202 6.000 -1.173 1.00 0.00 H new ATOM 0 HH2 TRP A 30 2.668 8.311 -1.943 1.00 0.00 H new ATOM 575 N LEU A 37 0.977 -7.193 1.650 1.00 0.00 N ATOM 576 CA LEU A 37 0.599 -7.260 0.211 1.00 0.00 C ATOM 577 C LEU A 37 0.228 -8.705 -0.125 1.00 0.00 C ATOM 578 O LEU A 37 0.990 -9.438 -0.720 1.00 0.00 O ATOM 579 CB LEU A 37 1.771 -6.812 -0.668 1.00 0.00 C ATOM 580 CG LEU A 37 1.893 -5.284 -0.657 1.00 0.00 C ATOM 581 CD1 LEU A 37 1.370 -4.712 0.662 1.00 0.00 C ATOM 582 CD2 LEU A 37 3.358 -4.886 -0.822 1.00 0.00 C ATOM 0 HA LEU A 37 -0.246 -6.598 0.023 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.697 -7.260 -0.307 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.624 -7.164 -1.689 1.00 0.00 H new ATOM 0 HG LEU A 37 1.300 -4.885 -1.480 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.465 -3.626 0.651 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.322 -4.983 0.786 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.950 -5.118 1.490 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.443 -3.799 -0.814 1.00 0.00 H new ATOM 0 HD22 LEU A 37 3.943 -5.302 -0.001 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.736 -5.272 -1.769 1.00 0.00 H new ATOM 594 N GLN A 38 -0.948 -9.105 0.259 1.00 0.00 N ATOM 595 CA GLN A 38 -1.417 -10.481 -0.010 1.00 0.00 C ATOM 596 C GLN A 38 -2.492 -10.387 -1.075 1.00 0.00 C ATOM 597 O GLN A 38 -3.005 -9.313 -1.324 1.00 0.00 O ATOM 598 CB GLN A 38 -2.006 -11.082 1.270 1.00 0.00 C ATOM 599 CG GLN A 38 -1.085 -10.783 2.456 1.00 0.00 C ATOM 600 CD GLN A 38 0.032 -11.826 2.510 1.00 0.00 C ATOM 601 OE1 GLN A 38 1.186 -11.507 2.311 1.00 0.00 O ATOM 602 NE2 GLN A 38 -0.266 -13.069 2.772 1.00 0.00 N ATOM 0 H GLN A 38 -1.616 -8.519 0.759 1.00 0.00 H new ATOM 0 HA GLN A 38 -0.596 -11.116 -0.343 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -2.997 -10.668 1.454 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -2.127 -12.159 1.155 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.660 -9.784 2.357 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.655 -10.796 3.385 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -1.236 -13.337 2.939 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.471 -13.773 2.810 1.00 0.00 H new ATOM 611 N PRO A 39 -2.809 -11.494 -1.673 1.00 0.00 N ATOM 612 CA PRO A 39 -3.828 -11.529 -2.719 1.00 0.00 C ATOM 613 C PRO A 39 -5.200 -11.271 -2.101 1.00 0.00 C ATOM 614 O PRO A 39 -5.925 -12.179 -1.744 1.00 0.00 O ATOM 615 CB PRO A 39 -3.696 -12.929 -3.320 1.00 0.00 C ATOM 616 CG PRO A 39 -2.990 -13.791 -2.248 1.00 0.00 C ATOM 617 CD PRO A 39 -2.213 -12.807 -1.353 1.00 0.00 C ATOM 0 HA PRO A 39 -3.707 -10.766 -3.488 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -4.674 -13.340 -3.568 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -3.117 -12.904 -4.243 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.715 -14.359 -1.665 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -2.317 -14.513 -2.710 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.327 -13.051 -0.297 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.145 -12.826 -1.571 1.00 0.00 H new ATOM 625 N GLY A 40 -5.538 -10.021 -1.966 1.00 0.00 N ATOM 626 CA GLY A 40 -6.838 -9.638 -1.361 1.00 0.00 C ATOM 627 C GLY A 40 -6.597 -8.690 -0.177 1.00 0.00 C ATOM 628 O GLY A 40 -7.467 -8.497 0.649 1.00 0.00 O ATOM 0 H GLY A 40 -4.956 -9.235 -2.256 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.468 -9.152 -2.106 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.370 -10.528 -1.025 1.00 0.00 H new ATOM 632 N ASP A 41 -5.429 -8.090 -0.075 1.00 0.00 N ATOM 633 CA ASP A 41 -5.178 -7.165 1.072 1.00 0.00 C ATOM 634 C ASP A 41 -5.177 -5.720 0.576 1.00 0.00 C ATOM 635 O ASP A 41 -4.850 -5.449 -0.557 1.00 0.00 O ATOM 636 CB ASP A 41 -3.827 -7.488 1.701 1.00 0.00 C ATOM 637 CG ASP A 41 -4.019 -7.867 3.169 1.00 0.00 C ATOM 638 OD1 ASP A 41 -4.671 -7.115 3.874 1.00 0.00 O ATOM 639 OD2 ASP A 41 -3.509 -8.901 3.564 1.00 0.00 O ATOM 0 H ASP A 41 -4.653 -8.201 -0.728 1.00 0.00 H new ATOM 0 HA ASP A 41 -5.965 -7.291 1.816 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -3.351 -8.308 1.163 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.163 -6.627 1.622 1.00 0.00 H new ATOM 644 N LYS A 42 -5.539 -4.789 1.420 1.00 0.00 N ATOM 645 CA LYS A 42 -5.567 -3.361 0.995 1.00 0.00 C ATOM 646 C LYS A 42 -4.166 -2.756 1.100 1.00 0.00 C ATOM 647 O LYS A 42 -3.346 -3.192 1.884 1.00 0.00 O ATOM 648 CB LYS A 42 -6.518 -2.586 1.906 1.00 0.00 C ATOM 649 CG LYS A 42 -7.965 -2.891 1.515 1.00 0.00 C ATOM 650 CD LYS A 42 -8.860 -2.764 2.748 1.00 0.00 C ATOM 651 CE LYS A 42 -10.318 -2.988 2.346 1.00 0.00 C ATOM 652 NZ LYS A 42 -11.175 -2.999 3.565 1.00 0.00 N ATOM 0 H LYS A 42 -5.817 -4.958 2.387 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.907 -3.301 -0.039 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.346 -2.861 2.947 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -6.326 -1.516 1.823 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.297 -2.202 0.738 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.038 -3.897 1.101 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -8.564 -3.493 3.502 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -8.743 -1.777 3.195 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -10.644 -2.200 1.667 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -10.417 -3.932 1.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.167 -3.151 3.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -10.869 -3.766 4.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -11.088 -2.088 4.058 1.00 0.00 H new ATOM 666 N LEU A 43 -3.885 -1.764 0.299 1.00 0.00 N ATOM 667 CA LEU A 43 -2.538 -1.134 0.328 1.00 0.00 C ATOM 668 C LEU A 43 -2.668 0.387 0.230 1.00 0.00 C ATOM 669 O LEU A 43 -3.429 0.906 -0.562 1.00 0.00 O ATOM 670 CB LEU A 43 -1.736 -1.643 -0.861 1.00 0.00 C ATOM 671 CG LEU A 43 -0.567 -2.500 -0.378 1.00 0.00 C ATOM 672 CD1 LEU A 43 0.424 -2.660 -1.517 1.00 0.00 C ATOM 673 CD2 LEU A 43 0.142 -1.837 0.809 1.00 0.00 C ATOM 0 H LEU A 43 -4.535 -1.362 -0.377 1.00 0.00 H new ATOM 0 HA LEU A 43 -2.037 -1.389 1.262 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -2.378 -2.228 -1.519 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.363 -0.802 -1.445 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.949 -3.470 -0.059 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.264 -3.270 -1.185 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.067 -3.146 -2.361 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.787 -1.679 -1.824 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.971 -2.466 1.135 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.524 -0.862 0.506 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.564 -1.712 1.630 1.00 0.00 H new ATOM 685 N THR A 44 -1.932 1.104 1.035 1.00 0.00 N ATOM 686 CA THR A 44 -2.006 2.585 1.001 1.00 0.00 C ATOM 687 C THR A 44 -1.332 3.128 -0.257 1.00 0.00 C ATOM 688 O THR A 44 -0.197 2.812 -0.550 1.00 0.00 O ATOM 689 CB THR A 44 -1.287 3.161 2.226 1.00 0.00 C ATOM 690 OG1 THR A 44 -2.230 3.378 3.267 1.00 0.00 O ATOM 691 CG2 THR A 44 -0.614 4.492 1.857 1.00 0.00 C ATOM 0 H THR A 44 -1.279 0.721 1.718 1.00 0.00 H new ATOM 0 HA THR A 44 -3.056 2.877 1.003 1.00 0.00 H new ATOM 0 HB THR A 44 -0.526 2.457 2.562 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.772 3.745 4.052 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.105 4.897 2.731 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.111 4.325 1.060 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.370 5.200 1.517 1.00 0.00 H new ATOM 699 N LEU A 45 -2.004 3.978 -0.975 1.00 0.00 N ATOM 700 CA LEU A 45 -1.387 4.589 -2.180 1.00 0.00 C ATOM 701 C LEU A 45 -1.402 6.102 -1.988 1.00 0.00 C ATOM 702 O LEU A 45 -1.890 6.837 -2.824 1.00 0.00 O ATOM 703 CB LEU A 45 -2.174 4.238 -3.447 1.00 0.00 C ATOM 704 CG LEU A 45 -1.667 2.938 -4.061 1.00 0.00 C ATOM 705 CD1 LEU A 45 -2.743 2.398 -4.991 1.00 0.00 C ATOM 706 CD2 LEU A 45 -0.402 3.208 -4.881 1.00 0.00 C ATOM 0 H LEU A 45 -2.959 4.278 -0.778 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.372 4.209 -2.299 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.233 4.143 -3.207 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.083 5.047 -4.172 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.440 2.222 -3.271 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.400 1.467 -5.442 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -3.655 2.213 -4.423 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.946 3.127 -5.775 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.045 2.275 -5.317 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.629 3.917 -5.677 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.369 3.624 -4.233 1.00 0.00 H new ATOM 718 N PHE A 46 -0.851 6.579 -0.895 1.00 0.00 N ATOM 719 CA PHE A 46 -0.809 8.052 -0.660 1.00 0.00 C ATOM 720 C PHE A 46 -0.121 8.699 -1.858 1.00 0.00 C ATOM 721 O PHE A 46 -0.267 9.876 -2.118 1.00 0.00 O ATOM 722 CB PHE A 46 -0.003 8.357 0.607 1.00 0.00 C ATOM 723 CG PHE A 46 -0.919 8.429 1.803 1.00 0.00 C ATOM 724 CD1 PHE A 46 -2.136 9.117 1.720 1.00 0.00 C ATOM 725 CD2 PHE A 46 -0.547 7.809 3.002 1.00 0.00 C ATOM 726 CE1 PHE A 46 -2.978 9.185 2.835 1.00 0.00 C ATOM 727 CE2 PHE A 46 -1.389 7.875 4.116 1.00 0.00 C ATOM 728 CZ PHE A 46 -2.607 8.563 4.033 1.00 0.00 C ATOM 0 H PHE A 46 -0.431 6.010 -0.160 1.00 0.00 H new ATOM 0 HA PHE A 46 -1.820 8.440 -0.536 1.00 0.00 H new ATOM 0 HB2 PHE A 46 0.750 7.584 0.763 1.00 0.00 H new ATOM 0 HB3 PHE A 46 0.529 9.301 0.490 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.424 9.595 0.795 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.392 7.279 3.066 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -3.915 9.718 2.772 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.101 7.396 5.040 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.259 8.613 4.893 1.00 0.00 H new ATOM 738 N VAL A 47 0.629 7.905 -2.580 1.00 0.00 N ATOM 739 CA VAL A 47 1.357 8.368 -3.782 1.00 0.00 C ATOM 740 C VAL A 47 0.512 9.369 -4.570 1.00 0.00 C ATOM 741 O VAL A 47 1.003 10.372 -5.050 1.00 0.00 O ATOM 742 CB VAL A 47 1.672 7.136 -4.640 1.00 0.00 C ATOM 743 CG1 VAL A 47 2.931 6.453 -4.125 1.00 0.00 C ATOM 744 CG2 VAL A 47 0.532 6.111 -4.567 1.00 0.00 C ATOM 0 H VAL A 47 0.766 6.916 -2.369 1.00 0.00 H new ATOM 0 HA VAL A 47 2.278 8.874 -3.494 1.00 0.00 H new ATOM 0 HB VAL A 47 1.803 7.477 -5.667 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.148 5.579 -4.739 1.00 0.00 H new ATOM 0 HG12 VAL A 47 3.769 7.149 -4.175 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.779 6.141 -3.092 1.00 0.00 H new ATOM 0 HG21 VAL A 47 0.780 5.247 -5.184 1.00 0.00 H new ATOM 0 HG22 VAL A 47 0.395 5.792 -3.534 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.389 6.565 -4.932 1.00 0.00 H new